CAS 133238-87-6 2-Butyl-5-nitrobenzofuran (HCID 9837358)

Substructure search Find similar structures

Basic information

CAS: 133238-87-6
Standard SMILES: CCCCc1cc2cc([N+](=O)[O-])ccc2o1
InChIKey: XGAJABPTUOLUAE-UHFFFAOYSA-N
Molecular formula: C12H13NO3
Average molar mass: 219.24 g/mol
Monoisotopic mass: 219.08954328

Names & identifiers

Preferred name: 2-Butyl-5-nitrobenzofuran
IUPAC: 2-butyl-5-nitro-1-benzofuran
English name: 2-Butyl-5-nitrobenzofuran
Molecular formula: C12H13NO3
Molecular weight: 219.24

Names & synonyms

2-BUTYL-5-NITROBENZOFURAN133238-87-62-butyl-5-nitro-1-benzofuranDTXSID40431576RefChem:468125DTXCID30382407603-723-5Benzofuran, 2-butyl-5-nitro-2-n-Butyl-5-nitrobenzofuranMFCD145256242-(n-butyl)-5-nitrobenzofuranSCHEMBL422399

Show more names

Dronedarone Impurity 33Dronedarone Intermediate 62-Butyl-5-NIitrobenzofuran5-nitro-2-butyl benzofuran2-Butyl-5-nitrobenzofuran (BNB-IV)2-Butyl-5-nitrobenzofuran CAS 133238-87-6

2-n-butyl 5-nitro benzofuran2-n-butyl-5-nitro-benzofuranAKOS015901846GS-0917SY0337532-butyl-5-nitro-benzofuranDronedarone Impurity 45FT-0664147

Database identifiers

CAS: 133238-87-6
PubChem CID: 9837358
DTXSID: DTXSID40431576
UNII: 224SAH69HN
EC Number: 603-723-5

Properties

Computed structural properties

XLogP: 3.9
Topological polar surface area: 59 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 16
Formal charge: 0
Complexity: 251

Physicochemical properties

Boiling point: 329.7 · 329.7±22.0 °C(Predicted)
Density: 1.191 · 1.191
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Solid
color: Yellow
InChI: InChI=1S/C12H13NO3/c1-2-3-4-11-8-9-7-10(13(14)15)5-6-12(9)16-11/h5-8H,2-4H2,1H3
InChIKey: XGAJABPTUOLUAE-UHFFFAOYSA-N
SMILES: O1C2=CC=C([N+]([O-])=O)C=C2C=C1CCCC
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314-H318
Precautionary statements: 280 · P280-P305+P351+P338-P310-P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H226 (50%): Flammable liquid and vapor [Warning Flammable liquids]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H318 (50%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P210, P233, P240, P241, P242, P243, P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P363, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1A (100%)；Eye Dam. 1 (50%)

Safety data

Signal word: Danger
Symbol(GHS): GHS05
Hazard statements: H314-H318
Precautionary statements: P280-P305+P351+P338-P310-P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501